2-{[butyl(pyridin-3-ylmethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

• ChemBase ID: 582023
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c12c(nc(cc2O)CN(Cc2cnccc2)CCCC)ccc(c1)C(=O)N
• Canonical SMILES: CCCCN(Cc1cc(O)c2c(n1)ccc(c2)C(=O)N)Cc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-2-3-9-25(13-15-5-4-8-23-12-15)14-17-11-20(26)18-10-16(21(22)27)6-7-19(18)24-17/h4-8,10-12H,2-3,9,13-14H2,1H3,(H2,22,27)(H,24,26)
• InChIKey: IXFNIVNKCWDMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[butyl(pyridin-3-ylmethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide
• IUPAC Traditional name: 2-{[butyl(pyridin-3-ylmethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide
• Synonyms: 2-{[butyl(pyridin-3-ylmethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.62175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98643476
• LogD (pH = 7.4): 2.3553352
• Log P: 2.5315437
• Molar Refractivity: 105.3884 cm^3
• Polarizability: 41.65579 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.75
• LOG S: -2.91
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 8